[5-[3-[4-[1-(3-hydroxypropyl)triazol-4-yl]-1H-imidazo[4,5-c]pyridin-2-yl]-1-tritylindazol-5-yl]-3-pyridinyl]methyl N-methylcarbamate

C45H38N10O3 — CID 155070189

IUPAC[5-[3-[4-[1-(3-hydroxypropyl)triazol-4-yl]-1H-imidazo[4,5-c]pyridin-2-yl]-1-tritylindazol-5-yl]-3-pyridinyl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1cncc(-c2ccc3c(c2)c(-c2nc4c(-c5cn(CCCO)nn5)nccc4[nH]2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C45H38N10O3/c1-46-44(57)58-29-30-24-32(27-47-26-30)31-18-19-39-36(25-31)40(43-49-37-20-21-48-41(42(37)50-43)38-28-54(53-51-38)22-11-23-56)52-55(39)45(33-12-5-2-6-13-33,34-14-7-3-8-15-34)35-16-9-4-10-17-35/h2-10,12-21,24-28,56H,11,22-23,29H2,1H3,(H,46,57)(H,49,50)
InChIKeyQMWPMISBFCNMPZ-UHFFFAOYSA-N
MW766.87 g/mol
LogP7.37
Rot. Bonds12

About [5-[3-[4-[1-(3-hydroxypropyl)triazol-4-yl]-1H-imidazo[4,5-c]pyridin-2-yl]-1-tritylindazol-5-yl]-3-pyridinyl]methyl N-methylcarbamate

[5-[3-[4-[1-(3-hydroxypropyl)triazol-4-yl]-1H-imidazo[4,5-c]pyridin-2-yl]-1-tritylindazol-5-yl]-3-pyridinyl]methyl N-methylcarbamate (PubChem CID 155070189) has the molecular formula C45H38N10O3 and a molecular weight of 766.87 g/mol. Its IUPAC name is [5-[3-[4-[1-(3-hydroxypropyl)triazol-4-yl]-1H-imidazo[4,5-c]pyridin-2-yl]-1-tritylindazol-5-yl]-3-pyridinyl]methyl N-methylcarbamate.

Molecular Properties

Compound Name[5-[3-[4-[1-(3-hydroxypropyl)triazol-4-yl]-1H-imidazo[4,5-c]pyridin-2-yl]-1-tritylindazol-5-yl]-3-pyridinyl]methyl N-methylcarbamate
PubChem CID155070189
Molecular FormulaC45H38N10O3
Molecular Weight766.87 g/mol
Exact Mass766.31
IUPAC Name[5-[3-[4-[1-(3-hydroxypropyl)triazol-4-yl]-1H-imidazo[4,5-c]pyridin-2-yl]-1-tritylindazol-5-yl]-3-pyridinyl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1cncc(-c2ccc3c(c2)c(-c2nc4c(-c5cn(CCCO)nn5)nccc4[nH]2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C45H38N10O3/c1-46-44(57)58-29-30-24-32(27-47-26-30)31-18-19-39-36(25-31)40(43-49-37-20-21-48-41(42(37)50-43)38-28-54(53-51-38)22-11-23-56)52-55(39)45(33-12-5-2-6-13-33,34-14-7-3-8-15-34)35-16-9-4-10-17-35/h2-10,12-21,24-28,56H,11,22-23,29H2,1H3,(H,46,57)(H,49,50)
InChIKeyQMWPMISBFCNMPZ-UHFFFAOYSA-N
XLogP7.37
TPSA161.55 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.87
LogP ≤ 57.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[3-[4-[1-(3-hydroxypropyl)triazol-4-yl]-1H-imidazo[4,5-c]pyridin-2-yl]-1-tritylindazol-5-yl]-3-pyridinyl]methyl N-methylcarbamate?
The IUPAC name of [5-[3-[4-[1-(3-hydroxypropyl)triazol-4-yl]-1H-imidazo[4,5-c]pyridin-2-yl]-1-tritylindazol-5-yl]-3-pyridinyl]methyl N-methylcarbamate (CID 155070189) is [5-[3-[4-[1-(3-hydroxypropyl)triazol-4-yl]-1H-imidazo[4,5-c]pyridin-2-yl]-1-tritylindazol-5-yl]-3-pyridinyl]methyl N-methylcarbamate.
What is the SMILES notation for [5-[3-[4-[1-(3-hydroxypropyl)triazol-4-yl]-1H-imidazo[4,5-c]pyridin-2-yl]-1-tritylindazol-5-yl]-3-pyridinyl]methyl N-methylcarbamate?
The canonical SMILES for [5-[3-[4-[1-(3-hydroxypropyl)triazol-4-yl]-1H-imidazo[4,5-c]pyridin-2-yl]-1-tritylindazol-5-yl]-3-pyridinyl]methyl N-methylcarbamate is CNC(=O)OCc1cncc(-c2ccc3c(c2)c(-c2nc4c(-c5cn(CCCO)nn5)nccc4[nH]2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of [5-[3-[4-[1-(3-hydroxypropyl)triazol-4-yl]-1H-imidazo[4,5-c]pyridin-2-yl]-1-tritylindazol-5-yl]-3-pyridinyl]methyl N-methylcarbamate?
The InChIKey is QMWPMISBFCNMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38N10O3/c1-46-44(57)58-29-30-24-32(27-47-26-30)31-18-19-39-36(25-31)40(43-49-37-20-21-48-41(42(37)50-43)38-28-54(53-51-38)22-11-23-56)52-55(39)45(33-12-5-2-6-13-33,34-14-7-3-8-15-34)35-16-9-4-10-17-35/h2-10,12-21,24-28,56H,11,22-23,29H2,1H3,(H,46,57)(H,49,50).
What are the key properties of [5-[3-[4-[1-(3-hydroxypropyl)triazol-4-yl]-1H-imidazo[4,5-c]pyridin-2-yl]-1-tritylindazol-5-yl]-3-pyridinyl]methyl N-methylcarbamate?
[5-[3-[4-[1-(3-hydroxypropyl)triazol-4-yl]-1H-imidazo[4,5-c]pyridin-2-yl]-1-tritylindazol-5-yl]-3-pyridinyl]methyl N-methylcarbamate has a molecular weight of 766.87 g/mol, XLogP of 7.37, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[4-[1-(3-hydroxypropyl)triazol-4-yl]-1H-imidazo[4,5-c]pyridin-2-yl]-1-tritylindazol-5-yl]-3-pyridinyl]methyl N-methylcarbamate is sourced from PubChem (CID 155070189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).